N-[(2R)-1-hydroxy-1,1-diphenylpropan-2-yl]-3-(2-oxopyrrolidin-1-yl)propanamide

• ChemBase编号: 683441
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(=O)CCC1)CCC(=O)N[C@@H](C(c1ccccc1)(c1ccccc1)O)C
• Canonical SMILES: O=C(N[C@@H](C(c1ccccc1)(c1ccccc1)O)C)CCN1CCCC1=O
• InChI: InChI=1S/C22H26N2O3/c1-17(23-20(25)14-16-24-15-8-13-21(24)26)22(27,18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-7,9-12,17,27H,8,13-16H2,1H3,(H,23,25)/t17-/m1/s1
• InChIKey: AHICRZMSTBJAKL-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R)-1-hydroxy-1,1-diphenylpropan-2-yl]-3-(2-oxopyrrolidin-1-yl)propanamide
• IUPAC传统名: N-[(2R)-1-hydroxy-1,1-diphenylpropan-2-yl]-3-(2-oxopyrrolidin-1-yl)propanamide
• 别名: N-[(1R)-2-hydroxy-1-methyl-2,2-diphenylethyl]-3-(2-oxopyrrolidin-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.855879
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7960316
• LogD (pH = 7.4): 1.7960302
• Log P: 1.7960317
• 摩尔折射率: 104.3546 cm^3
• 极化性: 40.632694 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.75
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7